3-(4-amino-2-methylphenyl)sulfanyl-1-pentan-3-ylpyrrolidine-2,5-dione

C16H22N2O2S — CID 43638585

IUPAC3-(4-amino-2-methylphenyl)sulfanyl-1-pentan-3-ylpyrrolidine-2,5-dione
SMILESCCC(CC)N1C(=O)CC(Sc2ccc(N)cc2C)C1=O
InChIInChI=1S/C16H22N2O2S/c1-4-12(5-2)18-15(19)9-14(16(18)20)21-13-7-6-11(17)8-10(13)3/h6-8,12,14H,4-5,9,17H2,1-3H3
InChIKeyVXGXOUPPFNDPFH-UHFFFAOYSA-N
MW306.43 g/mol
LogP2.99
Rot. Bonds5

About 3-(4-amino-2-methylphenyl)sulfanyl-1-pentan-3-ylpyrrolidine-2,5-dione

3-(4-amino-2-methylphenyl)sulfanyl-1-pentan-3-ylpyrrolidine-2,5-dione (PubChem CID 43638585) has the molecular formula C16H22N2O2S and a molecular weight of 306.43 g/mol. Its IUPAC name is 3-(4-amino-2-methylphenyl)sulfanyl-1-pentan-3-ylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-(4-amino-2-methylphenyl)sulfanyl-1-pentan-3-ylpyrrolidine-2,5-dione
PubChem CID43638585
Molecular FormulaC16H22N2O2S
Molecular Weight306.43 g/mol
Exact Mass306.14
IUPAC Name3-(4-amino-2-methylphenyl)sulfanyl-1-pentan-3-ylpyrrolidine-2,5-dione
SMILESCCC(CC)N1C(=O)CC(Sc2ccc(N)cc2C)C1=O
InChIInChI=1S/C16H22N2O2S/c1-4-12(5-2)18-15(19)9-14(16(18)20)21-13-7-6-11(17)8-10(13)3/h6-8,12,14H,4-5,9,17H2,1-3H3
InChIKeyVXGXOUPPFNDPFH-UHFFFAOYSA-N
XLogP2.99
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.43
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

5-(2,5-dioxo-1-pentan-3-ylpyrrolidin-3-yl)sulfanylfuran-2-carboxylic acid
CID 63943336
3-(4-amino-2-bromophenyl)sulfanyl-1-propylpyrrolidine-2,5-dione
CID 82840847
3-(4-amino-2-fluorophenyl)sulfanyl-1-methylpyrrolidine-2,5-dione
CID 43638591
3-(4-aminophenyl)sulfanyl-1-(3,5-dimethylphenyl)pyrrolidine-2,5-dione
CID 53269691
methyl 3-(2,5-dioxo-1-pentan-3-ylpyrrolidin-3-yl)sulfanyl-2-methylpropanoate
CID 66115561
3-[(5-amino-4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-butan-2-ylpyrrolidine-2,5-dione
CID 63096823
3-(2-amino-4-fluorophenyl)sulfanyl-1-propylpyrrolidine-2,5-dione
CID 43638600
4-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)sulfanyl]-3-methylaniline
CID 43638584
3-(2-amino-4-methylphenyl)sulfanyl-1-cyclopropylpyrrolidine-2,5-dione
CID 43638572
3-(3-aminophenyl)sulfanyl-1-(2,6-dimethylphenyl)pyrrolidine-2,5-dione
CID 18894148
4-(1,1-dioxothiolan-3-yl)sulfanyl-3-methylaniline
CID 43638575
3-(2-aminophenyl)sulfanyl-1-methylpyrrolidine-2,5-dione
CID 14956141

Frequently Asked Questions

What is the IUPAC name of 3-(4-amino-2-methylphenyl)sulfanyl-1-pentan-3-ylpyrrolidine-2,5-dione?
The IUPAC name of 3-(4-amino-2-methylphenyl)sulfanyl-1-pentan-3-ylpyrrolidine-2,5-dione (CID 43638585) is 3-(4-amino-2-methylphenyl)sulfanyl-1-pentan-3-ylpyrrolidine-2,5-dione.
What is the SMILES notation for 3-(4-amino-2-methylphenyl)sulfanyl-1-pentan-3-ylpyrrolidine-2,5-dione?
The canonical SMILES for 3-(4-amino-2-methylphenyl)sulfanyl-1-pentan-3-ylpyrrolidine-2,5-dione is CCC(CC)N1C(=O)CC(Sc2ccc(N)cc2C)C1=O.
What is the InChIKey of 3-(4-amino-2-methylphenyl)sulfanyl-1-pentan-3-ylpyrrolidine-2,5-dione?
The InChIKey is VXGXOUPPFNDPFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2S/c1-4-12(5-2)18-15(19)9-14(16(18)20)21-13-7-6-11(17)8-10(13)3/h6-8,12,14H,4-5,9,17H2,1-3H3.
What are the key properties of 3-(4-amino-2-methylphenyl)sulfanyl-1-pentan-3-ylpyrrolidine-2,5-dione?
3-(4-amino-2-methylphenyl)sulfanyl-1-pentan-3-ylpyrrolidine-2,5-dione has a molecular weight of 306.43 g/mol, XLogP of 2.99, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-amino-2-methylphenyl)sulfanyl-1-pentan-3-ylpyrrolidine-2,5-dione is sourced from PubChem (CID 43638585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).